稠合多环芳烃结构一览及有关其结构预测计数的注解

    A Structure List of Condensed Polycyclic Aromatic Hydrocarbons and Notes on Their Structure Prediction and Enumeration

    • 摘要: 本文发表了八环以下稠合多环芳烃(PAH)的结构资料,总计1080种化合物(包括螺手性则为1129种化合物)。PAH的结构式皆以作者之一所提出的特征数表征。本文对于作者实验室中提出的一揽子分子轨道方法(WMO)的近期进展,如WMO—PMO,WMO—SCF,有机化合物结构式的“打图”绘制,有向连接矩阵的探讨,九环PAH的计数,及环稠型多环芳烃的计数等若干正在付印或准备中的工作进行了介绍。作者的化合物计数思想与前人有所不同,不单纯地停留于计数,并同时进行了化合物的结构预测,这更适合于化学工作者的需要。

       

      Abstract: A list of the structures of condensed polycyclic aromatic hydrocar-bons(PAH with upto 8 rings) is given,altogether 1080 compounds (1129 if including helic chirality).The structure formulas of PAH arc tabled in accordance with the characteristic numbers proposed by one of the present authors.The recent progress of the wholesale molecular orbital calculation(WMO) proposed by this laboratory is briefly introduced.These works include the WMO-PMO and WMO-SCF systematic calcu-lation,the type plotting of the structure formulas of organic compounds,the discussion of directed adjacent matrix,the enumeration of PAH with 9 rings,and the characteristics and enumeration of cyclofused PAH etc.which are under publication or preparation for publication.The starting point of the authors is somewhat different from that of the previous researchers in enumeration of compounds.1n order to better meet the requirements of chemists,we do not simply stop at the enumeration but carry on further to the prediction of structures for a whole class of compounds with the assistance of a computer.

       

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